2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride

C19H23BrCl2N2 — CID 3068655

IUPAC2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride
SMILESCN(C)CCC1Cc2ccccc2C(c2ccccc2Br)=N1.Cl.Cl
InChIInChI=1S/C19H21BrN2.2ClH/c1-22(2)12-11-15-13-14-7-3-4-8-16(14)19(21-15)17-9-5-6-10-18(17)20;;/h3-10,15H,11-13H2,1-2H3;2*1H
InChIKeyRMBABJXUSZCBIX-UHFFFAOYSA-N
MW430.22 g/mol
LogP5.01
Rot. Bonds4

About 2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride

2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride (PubChem CID 3068655) has the molecular formula C19H23BrCl2N2 and a molecular weight of 430.22 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride
PubChem CID3068655
Molecular FormulaC19H23BrCl2N2
Molecular Weight430.22 g/mol
Exact Mass428.04
IUPAC Name2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride
SMILESCN(C)CCC1Cc2ccccc2C(c2ccccc2Br)=N1.Cl.Cl
InChIInChI=1S/C19H21BrN2.2ClH/c1-22(2)12-11-15-13-14-7-3-4-8-16(14)19(21-15)17-9-5-6-10-18(17)20;;/h3-10,15H,11-13H2,1-2H3;2*1H
InChIKeyRMBABJXUSZCBIX-UHFFFAOYSA-N
XLogP5.01
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.22
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride?
The IUPAC name of 2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride (CID 3068655) is 2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride.
What is the SMILES notation for 2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride?
The canonical SMILES for 2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride is CN(C)CCC1Cc2ccccc2C(c2ccccc2Br)=N1.Cl.Cl.
What is the InChIKey of 2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride?
The InChIKey is RMBABJXUSZCBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2.2ClH/c1-22(2)12-11-15-13-14-7-3-4-8-16(14)19(21-15)17-9-5-6-10-18(17)20;;/h3-10,15H,11-13H2,1-2H3;2*1H.
What are the key properties of 2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride?
2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride has a molecular weight of 430.22 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride is sourced from PubChem (CID 3068655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).